Molecule FYI-1006613

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A

Molecule Summary:

ID: FYI-1006613
Names:
InChIKey: DLLDXHBWIRVGSX-UHFFFAOYSA-N
SMILES: CC(F)NCC(O)COc1ccc(CC(N)F)cc1

Received at FYIcenter.com on: 2024-01-04

Molecule ID: FYI-1006613 Edit

Molecule Structure InChIKey: DLLDXHBWIRVGSX-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(F)NCC(O)COc1ccc(CC(N)F)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006613
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006613-3D
FYIcenter.com

 39 39  0  0  1  0  0  0  0  0999 V2000
    1.0427    0.1523    4.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    0.3390    4.8854 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1281   -0.8782    5.0527 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.8790    3.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    1.0788    3.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.6977    2.2475 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2424    2.9913    2.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.8462    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    2.6804    3.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077    2.8826    3.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    2.8575    2.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220    3.1071    2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9630    3.3993    3.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4488    3.6491    3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9618    4.8707    2.9208 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3707    5.1318    3.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8720    4.6262    1.5882 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    3.4258    4.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    3.1779    4.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.3391    5.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -0.4940    4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    1.1101    4.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.9757    5.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    1.7769    3.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    0.1222    3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    1.7529    4.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.0749    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    3.6112    2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    2.3219    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637    0.8624    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    2.6663    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602    3.0759    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9761    2.7448    3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6774    3.7783    4.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700    5.7636    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    4.3918    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    5.0691    4.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4914    3.6356    5.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    3.2042    5.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
$$$$

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2024-01-15, 1541👍, 0💬